Inhibiting the Laydown of Polymeric Carbon and Simultaneously Promoting Its Facile Burn-Off during the Industrial-Scale Production of Hydrogen with Nickel-Based Catalysts: Insights from Ab Initio Calculations
This paper presents a computational study of the mechanistic models for the laydown of carbon species on nickel surface facets and the burn-off models for their gasification mechanism in methane steam reforming based on density functional theory. Insights into catalyst design strategies for achievin...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/1/40 |